GENERAL INFO

Title: Buprofezin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344385
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -2.2447 -1.8401 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2624 -141.1057 -129.5430 -6.0024 -1.7611 -0.9824

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380700 Eh
Zero-point correction 0.370131 Eh
Thermal correction to Energy 0.391644 Eh
Thermal correction to Enthalpy 0.392588 Eh
Thermal correction to Gibbs Free Energy 0.319334 Eh
Sum of electronic and zero-point Energies -1261.173676 Eh
Sum of electronic and thermal Energies -1261.152163 Eh
Sum of electronic and thermal Enthalpies -1261.151219 Eh
Sum of electronic and thermal Free Energies -1261.224473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -2.2447 -1.8401 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2624 -141.1057 -129.5430 -6.0024 -1.7611 -0.9824

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380700 Eh

Energy Value Units
HF -1261.543807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -2.2447 -1.8401 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2624 -141.1057 -129.5430 -6.0024 -1.7611 -0.9824

JOB |

Energies

Energy Value Units
SCF Done: -1261.54380700 Eh

Energy Value Units
HF -1261.543807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -2.2447 -1.8401 2.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2624 -141.1057 -129.5430 -6.0024 -1.7611 -0.9824

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1261.60817120 Eh

Energy Value Units
HF -1261.6081712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 -2.1893 -1.8121 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5285 -140.7747 -129.5088 -5.8420 -1.7240 -1.0158

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